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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:22 UTC

Update Date

2021-09-14 15:44:18 UTC

HMDB ID

HMDB0028756

Secondary Accession Numbers

HMDB28756

Metabolite Identification

Common Name

Aspartyl-Isoleucine

Description

Aspartyl-Isoleucine is a dipeptide composed of aspartate and isoleucine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0028756
     RDKit          3D
Aspartyl-Isoleucine
 35 34  0  0  0  0  0  0  0  0999 V2000
   -4.2911    0.0532   -1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278   -0.6316   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184    0.3942   -0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289    1.5969   -1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601   -0.0564    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867   -0.7393   -0.2338 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583   -0.6883    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    0.4891    1.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7509   -0.6265    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -1.6119    0.0814 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4461    0.7200    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576    1.2443   -0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629    2.5014   -0.8901 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2303    0.8697   -1.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817   -1.0645    1.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145   -2.0674    1.7394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396   -0.5118    2.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1325   -0.6408   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4142    0.8099   -0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2511    0.6775   -2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623   -0.7884   -2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0268   -1.5750   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.7618    0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681    1.4399   -2.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827    1.9649   -1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5186    2.4560   -0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304    0.8235    1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806   -1.3751   -1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598   -0.8367    1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6988   -2.4943    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4363   -1.8862   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117    1.4214    1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4217    0.5766    1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -0.1288   -2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0712   -1.0775    3.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  5 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 14 34  1  0
 17 35  1  0
M  END

  Mrv1652304062013302D          

 17 16  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028756

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(NC(=O)C(N)CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N2O5/c1-3-5(2)8(10(16)17)12-9(15)6(11)4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)

> <INCHI_KEY>
BSWHERGFUNMWGS-UHFFFAOYSA-N

> <FORMULA>
C10H18N2O5

> <MOLECULAR_WEIGHT>
246.2603

> <EXACT_MASS>
246.121571696

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
24.499667519341504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-amino-3-carboxypropanamido)-3-methylpentanoic acid

> <ALOGPS_LOGP>
-2.78

> <JCHEM_LOGP>
-2.999085746502802

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.037648341209185

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.323090318648676

> <JCHEM_PKA_STRONGEST_BASIC>
8.52648747933098

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
57.42670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-amino-3-carboxypropanamido)-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028756
     RDKit          3D
Aspartyl-Isoleucine
 35 34  0  0  0  0  0  0  0  0999 V2000
   -4.2911    0.0532   -1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278   -0.6316   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184    0.3942   -0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289    1.5969   -1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601   -0.0564    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867   -0.7393   -0.2338 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583   -0.6883    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    0.4891    1.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7509   -0.6265    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -1.6119    0.0814 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4461    0.7200    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576    1.2443   -0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629    2.5014   -0.8901 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2303    0.8697   -1.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817   -1.0645    1.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145   -2.0674    1.7394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396   -0.5118    2.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1325   -0.6408   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4142    0.8099   -0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2511    0.6775   -2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623   -0.7884   -2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0268   -1.5750   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.7618    0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681    1.4399   -2.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827    1.9649   -1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5186    2.4560   -0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304    0.8235    1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806   -1.3751   -1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598   -0.8367    1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6988   -2.4943    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4363   -1.8862   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117    1.4214    1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4217    0.5766    1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -0.1288   -2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0712   -1.0775    3.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  5 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 14 34  1  0
 17 35  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.930   2.461   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       9.597   4.001   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.931   6.311   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      12.265   2.461   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.264   6.311   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.597   7.081   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.930   7.081   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    5   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0028756
HETATM    1  C1  UNL     1      -4.291   0.053  -1.265  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.928  -0.632  -1.036  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.118   0.394  -0.344  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.929   1.597  -1.222  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.960  -0.056   0.495  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.087  -0.739  -0.234  1.00  0.00           N  
HETATM    7  C6  UNL     1       1.458  -0.688   0.216  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.043   0.489   1.217  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.751  -0.626   0.652  1.00  0.00           C  
HETATM   10  N2  UNL     1       3.678  -1.612   0.081  1.00  0.00           N  
HETATM   11  C8  UNL     1       3.446   0.720   0.574  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.658   1.244  -0.733  1.00  0.00           C  
HETATM   13  O2  UNL     1       3.163   2.501  -0.890  1.00  0.00           O  
HETATM   14  O3  UNL     1       4.230   0.870  -1.924  1.00  0.00           O  
HETATM   15  C10 UNL     1      -1.382  -1.065   1.475  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.814  -2.067   1.739  1.00  0.00           O  
HETATM   17  O5  UNL     1      -0.940  -0.512   2.974  1.00  0.00           O  
HETATM   18  H1  UNL     1      -5.133  -0.641  -1.231  1.00  0.00           H  
HETATM   19  H2  UNL     1      -4.414   0.810  -0.396  1.00  0.00           H  
HETATM   20  H3  UNL     1      -4.251   0.678  -2.180  1.00  0.00           H  
HETATM   21  H4  UNL     1      -2.562  -0.788  -2.088  1.00  0.00           H  
HETATM   22  H5  UNL     1      -3.027  -1.575  -0.543  1.00  0.00           H  
HETATM   23  H6  UNL     1      -2.858   0.762   0.480  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.268   1.440  -2.260  1.00  0.00           H  
HETATM   25  H8  UNL     1      -0.883   1.965  -1.312  1.00  0.00           H  
HETATM   26  H9  UNL     1      -2.519   2.456  -0.873  1.00  0.00           H  
HETATM   27  H10 UNL     1      -0.530   0.824   1.038  1.00  0.00           H  
HETATM   28  H11 UNL     1      -0.081  -1.375  -1.015  1.00  0.00           H  
HETATM   29  H12 UNL     1       2.760  -0.837   1.805  1.00  0.00           H  
HETATM   30  H13 UNL     1       3.699  -2.494   0.703  1.00  0.00           H  
HETATM   31  H14 UNL     1       3.436  -1.886  -0.883  1.00  0.00           H  
HETATM   32  H15 UNL     1       2.812   1.421   1.222  1.00  0.00           H  
HETATM   33  H16 UNL     1       4.422   0.577   1.110  1.00  0.00           H  
HETATM   34  H17 UNL     1       4.316  -0.129  -2.197  1.00  0.00           H  
HETATM   35  H18 UNL     1      -0.071  -1.078   3.047  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4    5   23
CONECT    4   24   25   26
CONECT    5    6   15   27
CONECT    6    7   28
CONECT    7    8    8    9
CONECT    9   10   11   29
CONECT   10   30   31
CONECT   11   12   32   33
CONECT   12   13   13   14
CONECT   14   34
CONECT   15   16   16   17
CONECT   17   35
END

HMDB0028756
     RDKit          3D
Aspartyl-Isoleucine
 35 34  0  0  0  0  0  0  0  0999 V2000
   -4.2911    0.0532   -1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278   -0.6316   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184    0.3942   -0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289    1.5969   -1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601   -0.0564    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867   -0.7393   -0.2338 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583   -0.6883    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    0.4891    1.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7509   -0.6265    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -1.6119    0.0814 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4461    0.7200    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576    1.2443   -0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629    2.5014   -0.8901 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2303    0.8697   -1.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817   -1.0645    1.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145   -2.0674    1.7394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396   -0.5118    2.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1325   -0.6408   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4142    0.8099   -0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2511    0.6775   -2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623   -0.7884   -2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0268   -1.5750   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.7618    0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681    1.4399   -2.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827    1.9649   -1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5186    2.4560   -0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304    0.8235    1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806   -1.3751   -1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598   -0.8367    1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6988   -2.4943    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4363   -1.8862   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117    1.4214    1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4217    0.5766    1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -0.1288   -2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0712   -1.0775    3.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  5 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 14 34  1  0
 17 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Asp-ile	HMDB
Aspartate isoleucine dipeptide	HMDB
Aspartate-isoleucine dipeptide	HMDB
Aspartylisoleucine	HMDB
D-I dipeptide	HMDB
DI dipeptide	HMDB
L-Aspartyl-L-isoleucine	HMDB
2-[(2-Amino-3-carboxy-1-hydroxypropylidene)amino]-3-methylpentanoate	HMDB

Chemical Formula

C₁₀H₁₈N₂O₅

Average Molecular Weight

246.2603

Monoisotopic Molecular Weight

246.121571696

IUPAC Name

2-(2-amino-3-carboxypropanamido)-3-methylpentanoic acid

Traditional Name

2-(2-amino-3-carboxypropanamido)-3-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(NC(=O)C(N)CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C10H18N2O5/c1-3-5(2)8(10(16)17)12-9(15)6(11)4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)

InChI Key

BSWHERGFUNMWGS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Isoleucine or derivatives
Aspartic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Branched fatty acid
Methyl-branched fatty acid
N-acyl-amine
Fatty amide
Dicarboxylic acid or derivatives
Fatty acid
Fatty acyl
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Amino acid
Carboxylic acid
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0028756)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-2.8	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	9.71 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-3	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	8.53	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	129.72 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	57.43 m³·mol⁻¹	ChemAxon
Polarizability	24.5 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	156.814	31661259
DarkChem	[M-H]-	156.338	31661259
DeepCCS	[M+H]+	156.847	30932474
DeepCCS	[M-H]-	154.489	30932474
DeepCCS	[M-2H]-	188.186	30932474
DeepCCS	[M+Na]+	164.28	30932474
AllCCS	[M+H]+	156.5	32859911
AllCCS	[M+H-H2O]+	153.3	32859911
AllCCS	[M+NH4]+	159.5	32859911
AllCCS	[M+Na]+	160.4	32859911
AllCCS	[M-H]-	155.2	32859911
AllCCS	[M+Na-2H]-	155.9	32859911
AllCCS	[M+HCOO]-	156.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aspartyl-Isoleucine	CCC(C)C(NC(=O)C(N)CC(O)=O)C(O)=O	3122.4	Standard polar	33892256
Aspartyl-Isoleucine	CCC(C)C(NC(=O)C(N)CC(O)=O)C(O)=O	1849.9	Standard non polar	33892256
Aspartyl-Isoleucine	CCC(C)C(NC(=O)C(N)CC(O)=O)C(O)=O	2103.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aspartyl-Isoleucine,1TMS,isomer #1	CCC(C)C(NC(=O)C(N)CC(=O)O[Si](C)(C)C)C(=O)O	2097.8	Semi standard non polar	33892256
Aspartyl-Isoleucine,1TMS,isomer #2	CCC(C)C(NC(=O)C(N)CC(=O)O)C(=O)O[Si](C)(C)C	2055.4	Semi standard non polar	33892256
Aspartyl-Isoleucine,1TMS,isomer #3	CCC(C)C(NC(=O)C(CC(=O)O)N[Si](C)(C)C)C(=O)O	2114.3	Semi standard non polar	33892256
Aspartyl-Isoleucine,1TMS,isomer #4	CCC(C)C(C(=O)O)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	2062.6	Semi standard non polar	33892256
Aspartyl-Isoleucine,2TMS,isomer #1	CCC(C)C(NC(=O)C(N)CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2079.7	Semi standard non polar	33892256
Aspartyl-Isoleucine,2TMS,isomer #2	CCC(C)C(NC(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2137.4	Semi standard non polar	33892256
Aspartyl-Isoleucine,2TMS,isomer #3	CCC(C)C(C(=O)O)N(C(=O)C(N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2046.6	Semi standard non polar	33892256
Aspartyl-Isoleucine,2TMS,isomer #4	CCC(C)C(NC(=O)C(CC(=O)O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2118.6	Semi standard non polar	33892256
Aspartyl-Isoleucine,2TMS,isomer #5	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	2066.7	Semi standard non polar	33892256
Aspartyl-Isoleucine,2TMS,isomer #6	CCC(C)C(C(=O)O)N(C(=O)C(CC(=O)O)N[Si](C)(C)C)[Si](C)(C)C	2150.7	Semi standard non polar	33892256
Aspartyl-Isoleucine,2TMS,isomer #7	CCC(C)C(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2284.7	Semi standard non polar	33892256
Aspartyl-Isoleucine,3TMS,isomer #1	CCC(C)C(NC(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2114.2	Semi standard non polar	33892256
Aspartyl-Isoleucine,3TMS,isomer #1	CCC(C)C(NC(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2122.8	Standard non polar	33892256
Aspartyl-Isoleucine,3TMS,isomer #2	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2056.3	Semi standard non polar	33892256
Aspartyl-Isoleucine,3TMS,isomer #2	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2107.2	Standard non polar	33892256
Aspartyl-Isoleucine,3TMS,isomer #3	CCC(C)C(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2124.1	Semi standard non polar	33892256
Aspartyl-Isoleucine,3TMS,isomer #3	CCC(C)C(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2156.3	Standard non polar	33892256
Aspartyl-Isoleucine,3TMS,isomer #4	CCC(C)C(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2296.7	Semi standard non polar	33892256
Aspartyl-Isoleucine,3TMS,isomer #4	CCC(C)C(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2204.0	Standard non polar	33892256
Aspartyl-Isoleucine,3TMS,isomer #5	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)N[Si](C)(C)C)[Si](C)(C)C	2145.9	Semi standard non polar	33892256
Aspartyl-Isoleucine,3TMS,isomer #5	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)N[Si](C)(C)C)[Si](C)(C)C	2144.2	Standard non polar	33892256
Aspartyl-Isoleucine,3TMS,isomer #6	CCC(C)C(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2294.1	Semi standard non polar	33892256
Aspartyl-Isoleucine,3TMS,isomer #6	CCC(C)C(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2200.8	Standard non polar	33892256
Aspartyl-Isoleucine,3TMS,isomer #7	CCC(C)C(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2283.2	Semi standard non polar	33892256
Aspartyl-Isoleucine,3TMS,isomer #7	CCC(C)C(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2217.8	Standard non polar	33892256
Aspartyl-Isoleucine,4TMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2139.8	Semi standard non polar	33892256
Aspartyl-Isoleucine,4TMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2194.9	Standard non polar	33892256
Aspartyl-Isoleucine,4TMS,isomer #2	CCC(C)C(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2259.5	Semi standard non polar	33892256
Aspartyl-Isoleucine,4TMS,isomer #2	CCC(C)C(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2248.2	Standard non polar	33892256
Aspartyl-Isoleucine,4TMS,isomer #3	CCC(C)C(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2276.5	Semi standard non polar	33892256
Aspartyl-Isoleucine,4TMS,isomer #3	CCC(C)C(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2276.1	Standard non polar	33892256
Aspartyl-Isoleucine,4TMS,isomer #4	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2292.8	Semi standard non polar	33892256
Aspartyl-Isoleucine,4TMS,isomer #4	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2263.3	Standard non polar	33892256
Aspartyl-Isoleucine,5TMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2295.1	Semi standard non polar	33892256
Aspartyl-Isoleucine,5TMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2323.5	Standard non polar	33892256
Aspartyl-Isoleucine,1TBDMS,isomer #1	CCC(C)C(NC(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2346.8	Semi standard non polar	33892256
Aspartyl-Isoleucine,1TBDMS,isomer #2	CCC(C)C(NC(=O)C(N)CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2314.6	Semi standard non polar	33892256
Aspartyl-Isoleucine,1TBDMS,isomer #3	CCC(C)C(NC(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)O	2345.3	Semi standard non polar	33892256
Aspartyl-Isoleucine,1TBDMS,isomer #4	CCC(C)C(C(=O)O)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C	2314.1	Semi standard non polar	33892256
Aspartyl-Isoleucine,2TBDMS,isomer #1	CCC(C)C(NC(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2536.2	Semi standard non polar	33892256
Aspartyl-Isoleucine,2TBDMS,isomer #2	CCC(C)C(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2605.0	Semi standard non polar	33892256
Aspartyl-Isoleucine,2TBDMS,isomer #3	CCC(C)C(C(=O)O)N(C(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2519.5	Semi standard non polar	33892256
Aspartyl-Isoleucine,2TBDMS,isomer #4	CCC(C)C(NC(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2590.4	Semi standard non polar	33892256
Aspartyl-Isoleucine,2TBDMS,isomer #5	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C	2528.4	Semi standard non polar	33892256
Aspartyl-Isoleucine,2TBDMS,isomer #6	CCC(C)C(C(=O)O)N(C(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2598.7	Semi standard non polar	33892256
Aspartyl-Isoleucine,2TBDMS,isomer #7	CCC(C)C(NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2703.2	Semi standard non polar	33892256
Aspartyl-Isoleucine,3TBDMS,isomer #1	CCC(C)C(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2786.6	Semi standard non polar	33892256
Aspartyl-Isoleucine,3TBDMS,isomer #1	CCC(C)C(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2644.2	Standard non polar	33892256
Aspartyl-Isoleucine,3TBDMS,isomer #2	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2739.9	Semi standard non polar	33892256
Aspartyl-Isoleucine,3TBDMS,isomer #2	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2645.2	Standard non polar	33892256
Aspartyl-Isoleucine,3TBDMS,isomer #3	CCC(C)C(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2801.5	Semi standard non polar	33892256
Aspartyl-Isoleucine,3TBDMS,isomer #3	CCC(C)C(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2658.0	Standard non polar	33892256
Aspartyl-Isoleucine,3TBDMS,isomer #4	CCC(C)C(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2961.9	Semi standard non polar	33892256
Aspartyl-Isoleucine,3TBDMS,isomer #4	CCC(C)C(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2708.7	Standard non polar	33892256
Aspartyl-Isoleucine,3TBDMS,isomer #5	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2816.7	Semi standard non polar	33892256
Aspartyl-Isoleucine,3TBDMS,isomer #5	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2652.1	Standard non polar	33892256
Aspartyl-Isoleucine,3TBDMS,isomer #6	CCC(C)C(NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2954.7	Semi standard non polar	33892256
Aspartyl-Isoleucine,3TBDMS,isomer #6	CCC(C)C(NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2681.3	Standard non polar	33892256
Aspartyl-Isoleucine,3TBDMS,isomer #7	CCC(C)C(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2944.2	Semi standard non polar	33892256
Aspartyl-Isoleucine,3TBDMS,isomer #7	CCC(C)C(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2681.0	Standard non polar	33892256
Aspartyl-Isoleucine,4TBDMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2985.6	Semi standard non polar	33892256
Aspartyl-Isoleucine,4TBDMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2874.8	Standard non polar	33892256
Aspartyl-Isoleucine,4TBDMS,isomer #2	CCC(C)C(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3146.0	Semi standard non polar	33892256
Aspartyl-Isoleucine,4TBDMS,isomer #2	CCC(C)C(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2913.2	Standard non polar	33892256
Aspartyl-Isoleucine,4TBDMS,isomer #3	CCC(C)C(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3160.7	Semi standard non polar	33892256
Aspartyl-Isoleucine,4TBDMS,isomer #3	CCC(C)C(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2927.9	Standard non polar	33892256
Aspartyl-Isoleucine,4TBDMS,isomer #4	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3170.1	Semi standard non polar	33892256
Aspartyl-Isoleucine,4TBDMS,isomer #4	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2909.4	Standard non polar	33892256
Aspartyl-Isoleucine,5TBDMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3406.6	Semi standard non polar	33892256
Aspartyl-Isoleucine,5TBDMS,isomer #1	CCC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3155.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Isoleucine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9210000000-2f92fde75052073c9b14	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Isoleucine GC-MS (2 TMS) - 70eV, Positive	splash10-03di-6911000000-7059511551b7b37cc83c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Isoleucine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Isoleucine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Isoleucine 10V, Positive-QTOF	splash10-004i-2190000000-e6d6fdc60da6ce48c89e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Isoleucine 20V, Positive-QTOF	splash10-0079-9320000000-920c5135cff6b87c6d2d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Isoleucine 40V, Positive-QTOF	splash10-0006-9000000000-c5cf62f6c39c6f7164da	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Isoleucine 10V, Negative-QTOF	splash10-0f6t-0290000000-dd99b28c491d05be5741	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Isoleucine 20V, Negative-QTOF	splash10-0f89-1960000000-d9e196311f03004b4d86	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Isoleucine 40V, Negative-QTOF	splash10-01q9-9700000000-8f45095d8552d6895d20	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Isoleucine 10V, Positive-QTOF	splash10-0002-0190000000-081bf9032f473da88824	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Isoleucine 20V, Positive-QTOF	splash10-00kr-9730000000-6026c9a09e1fc904d2fa	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Isoleucine 40V, Positive-QTOF	splash10-00xr-9200000000-5092ddb05e3406ce99a8	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Isoleucine 10V, Negative-QTOF	splash10-0002-0290000000-dd4c59f9375748dfa0f2	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Isoleucine 20V, Negative-QTOF	splash10-001i-2900000000-97e07fa17a5716305156	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Isoleucine 40V, Negative-QTOF	splash10-007o-9500000000-40e8050ecbad4442125b	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111810

KNApSAcK ID

Not Available

Chemspider ID

13816584

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21845165

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Aspartyl-Isoleucine (HMDB0028756)

MOL for HMDB0028756 (Aspartyl-Isoleucine)

3D MOL for HMDB0028756 (Aspartyl-Isoleucine)

3D SDF for HMDB0028756 (Aspartyl-Isoleucine)

3D-SDF for HMDB0028756 (Aspartyl-Isoleucine)

PDB for HMDB0028756 (Aspartyl-Isoleucine)

3D PDB for HMDB0028756 (Aspartyl-Isoleucine)

SMILES for HMDB0028756 (Aspartyl-Isoleucine)

INCHI for HMDB0028756 (Aspartyl-Isoleucine)

Structure for HMDB0028756 (Aspartyl-Isoleucine)

3D Structure for HMDB0028756 (Aspartyl-Isoleucine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra